(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile

C22H26N2O4 — CID 10523965

IUPAC(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C22H26N2O4/c1-22(2)27-20(16-26-15-18-11-7-4-8-12-18)21(28-22)19(13-23)24(25)14-17-9-5-3-6-10-17/h3-12,19-21,25H,14-16H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyCYMQTGREVURMJK-HKBOAZHASA-N
MW382.46 g/mol
LogP3.51
Rot. Bonds8

About (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile

(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 10523965) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile
PubChem CID10523965
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C22H26N2O4/c1-22(2)27-20(16-26-15-18-11-7-4-8-12-18)21(28-22)19(13-23)24(25)14-17-9-5-3-6-10-17/h3-12,19-21,25H,14-16H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyCYMQTGREVURMJK-HKBOAZHASA-N
XLogP3.51
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-2-(2,2-diphenyl-1,3-dioxolan-4-yl)-1-hydroxypiperidin-1-ium chloride
CID 48180
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
CID 11142283
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11164931
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592149

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile (CID 10523965) is (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile is CC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](COCc2ccccc2)O1.
What is the InChIKey of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is CYMQTGREVURMJK-HKBOAZHASA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2)27-20(16-26-15-18-11-7-4-8-12-18)21(28-22)19(13-23)24(25)14-17-9-5-3-6-10-17/h3-12,19-21,25H,14-16H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile?
(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 382.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 10523965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).